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In silico Prediction of Anti-bacterial Potentials of Some Synthesized Sulfonamide Compounds

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Ikpa C. B. C. , Ikezu U. M.

World News of Natural Sciences

2024

tom 55

87-101

Overuse and misuse of antibiotics as well as social and economic factors have accelerated the spread of antibiotic-resistant bacteria, making drug treatment ineffective. This study aimed at screening some sulphonamide compounds in other to recommend new anti-bacteria drugs with better efficacy and lower toxicity. The ten (10) sulfonamide compounds were screened for their antibacterial activities against medically important gram (-) and gram (+) bacterial strains, namely, Escherichia coli (E. coli), Pseudomonas aeruginosa (P. aeruginosa), Bacillus cereus (B. cereus) and Staphylococcus aureus (Staph aureus). The antibacterial activities have been determined by in silico molecular docking of the ten (10) sulphonamide compounds on the targeted site of the organism`s protein. Among the tested compounds, it was found that ciprofloxacin was the most potent against E. coli with the highest binding affinity (-13.17 kcal/mol), while compounds; 3-(3H-indol-3-yl)-2-[(phenylsulfonyl)amino] propanoic acid (1906; -12.93 kcak/mol), {[(4-methylphenyl)sulfonyl]amino}-3-methylbutanoic acid (1909; -12.83 kcal/mol) and 3-(4-hydroxyphenyl)-2-[(phenylsulfonyl)amino]propanoic acid (1902; -12.48 kcal/mol) gave better binding scores than ciprofloxacin (-12.25 kcal/mol) with Pseudomonas aeruginosa. On the binding with Bacillus aereus protein, 2-[(phenylsulfonyl)amino]-3-sulfanylpropanoic acid (1904; -15.54 kcal/mol), 3-(4-hydroxyphenyl)-2-[(phenylsulfonyl)amino] propanoic acid (1902; -15.46 kcal/mol) and 3-(4-hydroxyphenyl)-2-{[(4methylphenyl)sulfonyl]anino} propanoic acid (1901; -15.45 kcal/mol), showed better binding affinity than cipro (-15.36 kcal/mol), while ciprofloxacin gave the highest binding affinity (-12.08 kcal/mol) with Staphylococcus aureus protein (3G75) when compared to the analysed sulfonamide compounds. The analysed 10 sulfonamide compounds showed potential drug candidates by obeying all the physicochemical parameters that qualifies a compound to be used as drug and therefore, can be clinically use for the treatment of diseases caused by the named organisms.